4ZY2

X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10o

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	174.060, 177.247, 230.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.540 - 2.100
R-factor	0.1959
Rwork	0.194
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.003
RMSD bond angle	0.681
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.540	48.540	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.311	0.058	2.000
Rpim	0.131	0.026	0.845
Total number of observations	2613407	16102	128611
Number of reflections	412225
<I/σ(I)>	5.2	12.5	1.4
Completeness [%]	100.0	98	100
Redundancy	6.3	6	6.4
CC(1/2)	0.989	0.993	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4